(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide

C23H33NO3 — CID 10090630

IUPAC(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCOc1cc(CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O
InChIInChI=1S/C23H33NO3/c1-17(2)8-6-9-18(3)10-7-11-19(4)14-23(26)24-16-20-12-13-21(25)22(15-20)27-5/h8,10,12-15,25H,6-7,9,11,16H2,1-5H3,(H,24,26)/b18-10+,19-14+
InChIKeyMCXBWGHOXCXUTP-VBYAGUOWSA-N
MW371.52 g/mol
LogP5.44
Rot. Bonds10

About (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide

(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide (PubChem CID 10090630) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound Name(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
PubChem CID10090630
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide
SMILESCOc1cc(CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O
InChIInChI=1S/C23H33NO3/c1-17(2)8-6-9-18(3)10-7-11-19(4)14-23(26)24-16-20-12-13-21(25)22(15-20)27-5/h8,10,12-15,25H,6-7,9,11,16H2,1-5H3,(H,24,26)/b18-10+,19-14+
InChIKeyMCXBWGHOXCXUTP-VBYAGUOWSA-N
XLogP5.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide (CID 10090630) is (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide is COc1cc(CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O.
What is the InChIKey of (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
The InChIKey is MCXBWGHOXCXUTP-VBYAGUOWSA-N. The full InChI is InChI=1S/C23H33NO3/c1-17(2)8-6-9-18(3)10-7-11-19(4)14-23(26)24-16-20-12-13-21(25)22(15-20)27-5/h8,10,12-15,25H,6-7,9,11,16H2,1-5H3,(H,24,26)/b18-10+,19-14+.
What are the key properties of (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide?
(2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide has a molecular weight of 371.52 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3,7,11-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 10090630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).